PDB-7w2c: The closed conformation of the sigma-1 receptor from Xenopus laev...

ID or keywords:

Entry

Database: PDB / ID: 7w2c

Title

The closed conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084

Components

Sigma non-opioid intracellular receptor 1

Keywords

MEMBRANE PROTEIN /

sigma receptor /

membrane receptor / S1R / ligand entry

Function / homology

Function and homology information

nuclear outer membrane / nuclear inner membrane / lipid transport / cytoplasmic vesicle / endoplasmic reticulum membrane /

membrane
Similarity search - Function

Biological species

Xenopus laevis (African clawed frog)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 3.335 Å

Authors

Meng, F. / Sun, Z. / Zhou, X.

Funding support

China, 1items

Citation

Journal: Nat Commun / Year: 2022
Title: An open-like conformation of the sigma-1 receptor reveals its ligand entry pathway.
Authors: Meng, F. / Xiao, Y. / Ji, Y. / Sun, Z. / Zhou, X.

History

Deposition	Nov 23, 2021	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Mar 16, 2022	Provider: repository / Type: Initial release
Revision 1.1	Mar 23, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation_author.identifier_ORCID
Revision 1.2	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7w2c.cif.gz	1 MB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w2/7w2c ftp://data.pdbj.org/pub/pdb/validation_reports/w2/7w2c	HTTPS FTP

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Related structure data

Related structure data	7w2bC 7w2dC 7w2eC 7w2fC 7w2gC 7w2hC 5hk1S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7w2c-4 7w2d-3 7w2d-4 7w2c-3 7w2b-4 7w2b-3 7w2b-2 5aga-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#107 - Nov 2008 Mechanosensitive Channels similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1)

Deposited unit

A: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

B: Sigma non-opioid intracellular receptor 1

D: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

G: Sigma non-opioid intracellular receptor 1

H: Sigma non-opioid intracellular receptor 1

I: Sigma non-opioid intracellular receptor 1

J: Sigma non-opioid intracellular receptor 1

K: Sigma non-opioid intracellular receptor 1

L: Sigma non-opioid intracellular receptor 1

hetero molecules

311 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
77.8 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Sigma non-opioid intracellular receptor 1

D: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
77.8 kDa, 3 polymers

3

G: Sigma non-opioid intracellular receptor 1

H: Sigma non-opioid intracellular receptor 1

I: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
77.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

J: Sigma non-opioid intracellular receptor 1

K: Sigma non-opioid intracellular receptor 1

L: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
77.8 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	87.155, 148.780, 172.756
Angle α, β, γ (deg.)	90.000, 92.760, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 3 through 19 or resid 25 through 402 or resid 501))
2	1	(chain B and (resid 3 through 19 or resid 25 through 402 or resid 501))
3	1	(chain C and (resid 3 through 19 or resid 25 through 402 or resid 501))
4	1	(chain D and (resid 3 through 19 or resid 25 through 402 or resid 501))
5	1	(chain E and (resid 3 through 19 or resid 25 through 402 or resid 501))
6	1	(chain F and (resid 3 through 19 or resid 25 through 402 or resid 501))
7	1	(chain G and (resid 3 through 402 or resid 501))
8	1	(chain H and (resid 3 through 19 or resid 25 through 402 or resid 501))
9	1	(chain I and (resid 3 through 19 or resid 25 through 402 or resid 501))
10	1	(chain J and (resid 3 through 19 or resid 25 through 402 or resid 501))
11	1	(chain K and (resid 3 through 19 or resid 25 through 402 or resid 501))
12	1	(chain L and (resid 3 through 19 or resid 25 through 402 or resid 501))

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	(chain A and (resid 3 through 19 or resid 25 through 402 or resid 501))	A	3 - 19
1	2	1	(chain A and (resid 3 through 19 or resid 25 through 402 or resid 501))	A	25 - 402
1	3	1	(chain A and (resid 3 through 19 or resid 25 through 402 or resid 501))	A	501
2	1	1	(chain B and (resid 3 through 19 or resid 25 through 402 or resid 501))	B	3 - 19
2	2	1	(chain B and (resid 3 through 19 or resid 25 through 402 or resid 501))	B	25 - 402
2	3	1	(chain B and (resid 3 through 19 or resid 25 through 402 or resid 501))	B	501
3	1	1	(chain C and (resid 3 through 19 or resid 25 through 402 or resid 501))	C	3 - 19
3	2	1	(chain C and (resid 3 through 19 or resid 25 through 402 or resid 501))	C	25 - 402
3	3	1	(chain C and (resid 3 through 19 or resid 25 through 402 or resid 501))	C	501
4	1	1	(chain D and (resid 3 through 19 or resid 25 through 402 or resid 501))	D	3 - 19
4	2	1	(chain D and (resid 3 through 19 or resid 25 through 402 or resid 501))	D	25 - 402
4	3	1	(chain D and (resid 3 through 19 or resid 25 through 402 or resid 501))	D	501
5	1	1	(chain E and (resid 3 through 19 or resid 25 through 402 or resid 501))	E	3 - 19
5	2	1	(chain E and (resid 3 through 19 or resid 25 through 402 or resid 501))	E	25 - 402
5	3	1	(chain E and (resid 3 through 19 or resid 25 through 402 or resid 501))	E	501
6	1	1	(chain F and (resid 3 through 19 or resid 25 through 402 or resid 501))	F	3 - 19
6	2	1	(chain F and (resid 3 through 19 or resid 25 through 402 or resid 501))	F	25 - 402
6	3	1	(chain F and (resid 3 through 19 or resid 25 through 402 or resid 501))	F	501
7	1	1	(chain G and (resid 3 through 402 or resid 501))	G	0
8	1	1	(chain H and (resid 3 through 19 or resid 25 through 402 or resid 501))	H	3 - 19
8	2	1	(chain H and (resid 3 through 19 or resid 25 through 402 or resid 501))	H	25 - 402
8	3	1	(chain H and (resid 3 through 19 or resid 25 through 402 or resid 501))	H	501
9	1	1	(chain I and (resid 3 through 19 or resid 25 through 402 or resid 501))	I	3 - 19
9	2	1	(chain I and (resid 3 through 19 or resid 25 through 402 or resid 501))	I	25 - 402
9	3	1	(chain I and (resid 3 through 19 or resid 25 through 402 or resid 501))	I	501
10	1	1	(chain J and (resid 3 through 19 or resid 25 through 402 or resid 501))	J	3 - 19
10	2	1	(chain J and (resid 3 through 19 or resid 25 through 402 or resid 501))	J	25 - 402
10	3	1	(chain J and (resid 3 through 19 or resid 25 through 402 or resid 501))	J	501
11	1	1	(chain K and (resid 3 through 19 or resid 25 through 402 or resid 501))	K	3 - 19
11	2	1	(chain K and (resid 3 through 19 or resid 25 through 402 or resid 501))	K	25 - 402
11	3	1	(chain K and (resid 3 through 19 or resid 25 through 402 or resid 501))	K	501
12	1	1	(chain L and (resid 3 through 19 or resid 25 through 402 or resid 501))	L	3 - 19
12	2	1	(chain L and (resid 3 through 19 or resid 25 through 402 or resid 501))	L	25 - 402
12	3	1	(chain L and (resid 3 through 19 or resid 25 through 402 or resid 501))	L	501

#1: Protein

Sigma non-opioid intracellular receptor 1 / Sigma 1-type opioid receptor / Sigma1-receptor / Sigma1R

Mass: 25121.682 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Xenopus laevis (African clawed frog) / Gene: sigmar1, oprs1 / Production host:

Komagataella pastoris (fungus) / References: UniProt: Q6DCU6

#2: Chemical

...
ChemComp-AU / GOLD ION

Mass: 196.967 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Au

#3: Chemical

ChemComp-E84 / 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate / PRE-084 /

PRE-084

Mass: 317.423 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₉H₂₇NO₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: antidepressant, agonist*YM

#4: Sugar

ChemComp-BOG / octyl beta-D-glucopyranoside / Beta-Octylglucoside / octyl beta-D-glucoside / octyl D-glucoside / octyl glucoside /

Octyl glucoside

Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₄H₂₈O₆ / Comment: detergent*YM

#5: Water

ChemComp-HOH / water /

Water

Mass: 18.015 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: H₂O

Has ligand of interest

Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.71 Å³/Da / Density % sol: 66.86 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 5.2 Details: 0.1M NaCl, 0.1M Na+-citrate pH 5.2, 28% PEG 400, 10mM KAu(CN)2, 0.4mM PRE084 soaking

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SSRF

/ Beamline: BL19U1 / Wavelength: 0.97918 Å

Detector

Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 25, 2020

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97918 Å / Relative weight: 1

Reflection

Resolution: 3.335→47.992 Å / Num. obs: 59588 / % possible obs: 92.8 % / Redundancy: 6.6 % / B_iso Wilson estimate: 92.62 Å² / CC_1/2: 0.993 / R_merge(I) obs: 0.146 / R_pim(I) all: 0.061 / R_rim(I) all: 0.159 / Net I/σ(I): 11.2 / Num. measured all: 395021

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
3.335-3.392	6.7	0.859	21351	3209	0.78	0.36	0.932	2.4	100
9.033-47.992	5.7	0.072	18680	3252	0.992	0.032	0.079	22.5	98.6

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XDS	BUILT 20200417	data reduction
Aimless	0.7.4	data scaling
PHASER		phasing
PHENIX	1.13_2998	refinement
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5HK1

5hk1

Resolution: 3.335→46.961 Å / SU ML: 0.38 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 27.08 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2592	2938	4.94 %
R_work	0.2294	56507	-
obs	0.2309	59445	92.57 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 172.51 Å² / B_iso mean: 91.8681 Å² / B_iso min: 41.13 Å²

Refinement step

Cycle: final / Resolution: 3.335→46.961 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20472	0	360	1	20833
B_iso mean	-	-	89.49	58.3	-
Num. residues	-	-	-	-	2590

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	2	B	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	3	C	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	4	D	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	5	E	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	6	F	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	7	G	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	8	H	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	9	I	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	10	J	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	11	K	11965	X-RAY DIFFRACTION	7.691	TORSIONAL
1	12	L	11965	X-RAY DIFFRACTION	7.691	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
3.335-3.3896	0.296	152	0.2888	2902	100
3.3896-3.4481	0.3143	90	0.2953	1770	84
3.4481-3.5107	0.284	112	0.2818	2664	94
3.5107-3.5782	0.2985	170	0.2553	2848	100
3.5782-3.6513	0.2548	150	0.2446	2668	95
3.6513-3.7306	0.2625	98	0.2467	1656	92
3.7306-3.8174	0.2463	140	0.2262	2917	100
3.8174-3.9128	0.277	88	0.2434	1746	91
3.9128-4.0185	0.2793	125	0.2424	2532	94
4.0185-4.1367	0.242	136	0.2251	2918	100
4.1367-4.2701	0.2525	134	0.2148	2870	100
4.2701-4.4226	0.215	136	0.2103	2946	100
4.4226-4.5996	0.2312	156	0.2025	2877	100
4.5996-4.8087	0.2329	159	0.1981	2896	100
4.8087-5.062	0.2393	163	0.2051	2881	100
5.062-5.3787	0.2779	160	0.2211	2910	100
5.3787-5.7933	0.3162	153	0.2428	2906	100
5.7933-6.375	0.2955	127	0.2569	2945	100
6.375-7.2945	0.2418	158	0.2352	2909	100
7.2945-9.1791	0.2338	172	0.2036	2901	100
9.1791-46.961	0.2763	159	0.2459	2845	95

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	2.1473	-1.2246	0.0144	2.2812	0.3948	0.102	-0.7306	-0.1352	-0.4319	0.1023	0.2726	0.014	0.525	-0.6092	-0.1636	0.2547	-0.373	0.1158	0.6859	0.045	0.5368	-24.554	-48.8687	24.2949
2	0.031	-0.1409	-0.1893	1.306	0.3276	1.302	0.0823	-0.2471	-0.3192	0.3276	-0.0576	0.2978	-0.0259	-0.079	-0.0001	0.6401	-0.0085	-0.0521	0.6258	0.0909	0.71	-2.3899	-49.4936	54.085
3	1.0501	0.1083	0.2889	0.8399	-0.1125	0.9826	0.2526	0.3012	-0.2045	-0.1048	-0.2226	0.2	-0.11	-0.0347	-0.0001	0.4601	-0.0186	0.069	0.5179	0.0076	0.6443	-0.9604	-46.3232	41.7079
4	0.1969	-0.0005	0.0324	0.6493	0.071	0.0094	0.328	-0.2715	-0.444	0.1325	-0.1226	0.1589	-0.5738	0.2051	-0.0002	0.6535	0.0563	0.0269	0.747	0.0184	0.675	-5.0415	-29.4712	46.8236
5	0.3478	-0.054	-0.391	0.4747	-0.1074	0.4838	-0.456	0.294	0.276	0.0427	0.1271	-0.1456	-0.006	0.2754	-0.0011	0.4694	-0.0253	0.0604	0.4421	0.0118	0.4343	-5.0945	-40.4884	40.6428
6	1.5385	-0.6136	0.7984	0.9188	0.3189	0.9962	-0.1433	0.2364	-0.4074	0.0187	0.1311	-0.3509	-0.0696	-0.1497	0.0001	0.3608	0.0332	0.023	0.4264	-0.1502	0.5103	-0.3482	-53.8054	33.0252
7	1.9318	0.5575	-0.7852	0.3077	-0.6179	1.3023	0.1239	2.572	-0.0247	0.4728	0.4578	-1.1799	-0.3926	0.1126	0.0383	0.9023	0.1359	-0.0078	0.9489	-0.1018	1.191	12.3516	-57.244	7.4915
8	3.5477	-0.0673	0.2328	2.2997	-0.2756	1.1275	0.0452	0.0462	-0.1582	-0.151	0.0249	-0.0448	-0.0404	0.1796	-0	0.4675	-0.0641	0.0713	0.6102	0.0543	0.5128	27.1648	-30.8253	21.9822
9	1.1136	-0.4281	-0.473	0.4715	-0.1846	0.5961	0.0947	-0.2982	-0.5395	0.4575	-0.0535	-0.2231	0.0942	-0.041	-0	0.4269	-0.0023	0.0572	0.6778	0.0829	0.6965	21.7419	-37.8554	35.5368
10	0.123	-0.075	0.0964	0.2262	0.2054	0.4672	-0.0743	-0.0165	0.1405	-0.0575	-0.0717	0.0565	-0.1299	0.3211	-0.0008	0.3396	-0.015	0.0815	0.6114	0.0434	0.3724	18.5012	-32.937	17.3009
11	0.8521	-0.5105	0.0943	0.6121	0.2986	0.3821	0.3186	-0.0423	-0.0443	-0.7484	-0.5788	1.3182	0.1686	-0.401	-0.0254	1.4435	0.0067	0.0216	0.5676	0.075	0.6145	-5.9996	-22.0035	-1.699
12	1.3308	-0.4045	-0.4187	0.9329	0.2262	0.3059	0.247	0.1697	0.2438	-0.2883	0.0279	0.1211	-0.708	0.3032	0.0001	0.7536	-0.0503	0.0704	0.6122	0.1033	0.832	-6.7661	-2.567	26.3914
13	0.7254	0.373	-0.9531	0.4794	-0.8772	1.7531	0.0222	0.1546	-0.1479	0.011	0.0045	0.3767	-0.0578	-0.2079	0	0.4967	0.0207	0.0788	0.4863	-0.032	0.5579	-12.4223	-13.0604	30.3643
14	0.4522	0.6871	0.3464	1.0143	0.5128	0.2522	0.3315	0.1123	-0.1747	-0.0784	-0.1919	-0.3535	-0.385	-0.0076	-0	0.6478	0.0118	0.0114	0.6218	0.0795	0.6371	3.5559	-16.1537	27.6805
15	0.4779	-0.6025	-0.0613	2.0136	0.0187	1.8942	0.1972	0.6616	0.8003	0.5011	-0.5103	-0.441	-0.3272	-0.5209	-0.2952	0.8738	-0.326	0.1871	0.7734	0.1502	0.7246	14.059	-13.7568	29.5203
16	0.2254	-0.0907	0.0521	0.3515	-0.1474	0.0712	0.0124	-0.3119	0.0381	0.6574	0.4234	-0.7311	0.4596	0.0999	0.0001	0.642	-0.1183	0.0572	0.6756	-0.1165	0.7086	4.7479	-10.4218	24.4919
17	0.1692	-0.2158	-0.2618	1.2232	0.7315	0.5622	0.1984	0.17	-0.1839	0.1427	-0.1872	-0.0028	-0.0487	0.3162	0.0001	0.5391	-0.0125	-0.0344	0.5791	-0.082	0.6313	-3.0969	-21.3445	25.7259
18	0.822	0.2097	-1.0413	0.0913	-0.1923	1.4009	-0.484	-0.1407	0.2631	0.0311	0.1341	-0.5402	-0.3821	-0.2368	-0.0102	0.4423	-0.019	-0.0813	0.5973	-0.0382	0.6332	-19.4262	-18.5873	21.631
19	3.536	1.7066	-0.6771	2.965	-0.8278	0.2486	-0.2678	0.1591	0.1474	-0.2521	0.5873	-0.1143	0.2582	0.346	0.9449	0.241	0.4332	0.0438	0.5733	-0.1711	0.4786	68.4434	-47.9469	70.1476
20	0.6326	0.834	-0.2531	1.2636	-0.1637	0.271	0.564	0.6735	-0.6765	-0.9419	-0.1197	0.0791	0.2162	0.1715	-0.0004	0.7955	0.1263	-0.0234	0.8607	0.0014	0.6679	51.8163	-47.4533	39.8402
21	0.0949	0.092	-0.1937	0.1657	-0.302	0.5584	0.0772	0.7874	-0.4444	-0.8736	-0.1509	0.8789	-0.3441	-0.5009	-0.0004	0.8038	0.0144	-0.0858	0.9692	-0.2987	0.8906	41.8305	-52.106	39.0614
22	1.1865	-0.0524	-0.465	0.7161	0.287	1.013	0.162	-0.0147	0.099	0.2516	-0.2084	-0.0913	0.0597	0.1003	-0.0001	0.343	0.0437	0.0223	0.5164	-0.0039	0.5696	46.602	-41.9543	51.1564
23	1.2408	0.4593	-0.7854	1.6719	0.0982	0.5726	0.176	0.4021	0.0084	-0.1011	-0.2302	0.1323	0.3386	-0.0648	-0.0002	0.6273	-0.0553	0.06	0.6124	0.0663	0.5081	49.9882	-37.8434	49.7389
24	1.0592	1.2115	1.3606	1.3801	1.5489	1.7389	-0.7092	-0.849	0.6426	-0.7238	0.0198	-0.2224	-0.3147	-0.9099	-0.3467	0.527	0.1927	-0.0703	0.4559	0.0887	0.4444	40.3543	-39.8857	67.3761
25	1.0205	0.5664	0.1115	0.8204	-0.5239	0.6633	-0.0299	-0.0366	-0.1514	0.0502	0.0679	-0.0388	0.4834	-0.1272	0.0001	0.5547	0.021	0.0177	0.5927	0.0879	0.5989	45.8959	-57.2987	58.0058
26	0.2802	-0.5974	-0.4717	1.166	1.1285	1.1521	-0.0099	-0.8499	-0.5405	-0.5778	0.5732	1.0231	-0.0345	0.0764	0.0004	1.0059	-0.0473	-0.138	0.8539	0.2345	1.1455	30.6358	-55.6793	85.5985
27	2.5342	-0.8831	-0.4698	3.1675	-0.7227	1.5011	-0.1333	-0.137	0.1556	0.3544	0.0229	0.1428	0.027	-0.1608	-0	0.5055	-0.0185	0.0296	0.6088	-0.0761	0.5506	15.1908	-26.8854	69.6393
28	1.3798	-0.6826	-0.4863	0.3182	0.387	1.4392	-0.1988	-0.0929	0.0407	-0.0732	0.0538	0.1041	-0.1494	-0.0727	-0.0001	0.3931	0.0412	0.0354	0.4902	0.0424	0.5803	24.9094	-32.6371	66.7615
29	0.6984	0.3378	-0.0895	0.238	-0.2017	0.2233	0.4028	0.2433	-0.4398	0.9302	-0.8665	-1.1285	-0.3599	0.7	0.0007	1.6313	0.09	-0.3046	0.924	-0.1751	1.074	49.2742	-19.5975	94.0523
30	2.0333	0.1247	-0.7668	0.9975	-0.635	2.8222	0.1974	0.0308	0.4615	0.2514	-0.1515	-0.3028	-0.35	0.0108	-0	0.5782	-0.0312	0.0151	0.512	-0.027	0.8776	54.3684	-10.3464	63.4797
31	1.4061	-0.4475	-0.7253	0.6231	0.5103	0.4977	0.1457	-0.2226	0.3128	-0.2333	0.1368	0.1798	-0.4402	-0.3502	0	0.6624	-0.0223	0.0341	0.615	0.044	0.8755	40.4073	-11.5089	62.6107
32	1.0175	-0.2991	-1.1112	0.3994	0.2571	1.1896	-0.4799	0.2905	-0.0798	-0.6169	0.4082	0.0896	0.0361	0.1247	-0.0121	0.3765	0.0158	-0.1327	0.6401	0.0867	0.6727	58.103	-21.0694	71.2858
33	0.5284	0.1875	-0.2077	0.0564	-0.0789	0.0823	0.1914	0.5061	-0.8631	-0.5796	0.3231	0.057	0.4697	-0.9995	0.0004	0.8762	0.0922	-0.0354	1.3403	-0.1597	1.0409	11.2741	37.7829	98.3949
34	1.189	0.6137	0.2667	0.619	0.3236	0.8792	-0.0675	-0.2942	-0.2551	-0.0753	-0.3252	1.5472	-0.6196	-0.6014	-0.0654	1.4302	0.322	-0.13	0.9077	-0.0104	0.9069	-5.5831	36.4557	60.2492
35	1.6818	0.0292	-1.1448	0.466	0.3779	1.1267	-0.1259	1.2948	-0.071	0.4206	-0.3625	-0.1586	0.2784	-0.2177	-0.1535	1.216	0.3635	-0.3955	0.7823	-0.1152	0.8351	0.3225	40.2525	47.9572
36	0.245	0.2653	-0.3025	0.3095	-0.3484	0.3864	0.3094	-0.7223	0.0739	-0.2672	-0.4217	0.0605	-0.165	0.2052	-0.0654	1.2075	0.1868	-0.1972	0.6469	-0.1444	0.6686	7.9061	38.2856	58.4276
37	0.5097	0.3386	-0.0935	0.2519	-0.0177	0.0521	-0.2358	0.367	-0.0321	0.1512	-0.1909	-0.1707	-0.1364	-0.3512	-0	1.0845	0.2583	-0.059	0.7696	-0.1254	0.7586	4.9633	26.0144	62.1995
38	0.2927	0.0636	0.2362	0.4036	0.0047	0.1856	-0.1282	-0.6383	-0.6424	-0.0925	-0.4777	-0.3083	0.2031	-0.4095	-0.0005	0.8376	0.1554	-0.141	0.8386	-0.0171	0.7178	2.5197	14.288	61.8502
39	0.3967	0.499	-0.0288	0.6967	0.0165	0.0213	-0.2665	0.3656	-0.2861	0.0482	0.0417	0.1479	0.0774	0.025	-0.0001	1.0049	0.2183	-0.1135	0.705	-0.0768	0.7629	3.0463	26.386	61.4196
40	0.2957	-0.2015	-0.304	0.1409	0.0636	0.6494	-0.1446	0.4253	0.0851	0.2942	0.1906	-0.188	-0.2832	0.4028	-0.0033	1.09	0.1129	-0.1083	0.5341	-0.1332	0.5983	13.7639	41.7941	64.9233
41	1.7534	-0.5539	0.2905	0.1831	-0.1916	0.7174	1.1083	-1.5155	-0.1338	-0.5956	-0.7607	-1.0174	-0.832	1.0537	0.0146	1.4935	-0.1376	0.2915	1.0462	0.1637	1.0826	41.7588	44.6876	71.3099
42	1.8862	0.2484	-1.6716	1.5248	-0.4239	1.487	-0.018	-0.1667	0.1064	0.3847	-0.139	-0.4274	-0.0181	-0.1605	0	0.7344	0.0141	-0.0085	0.7339	0.0501	0.7271	42.6971	17.4716	50.4157
43	0.677	-0.2889	-0.623	0.5059	-0.0599	0.766	0.1212	-0.1093	0.0271	-0.1506	-0.2251	0.0215	-0.3527	-0.0099	-0	0.9411	-0.0297	-0.1076	0.6152	0.092	0.593	33.7379	23.0559	55.8378
44	0.5499	0.3674	-0.486	0.4315	-0.0664	0.6898	0.052	0.1254	-0.6621	1.47	0.0766	0.413	0.045	-0.0089	-0.0075	1.1264	0.2125	-0.2921	0.7559	0.0078	0.9048	36.2289	10.2496	92.0964
45	0.9255	0.6722	-0.5198	1.0814	-0.2778	0.3087	0.359	0.1118	0.0426	-0.0614	-0.1691	-0.1465	0.4144	0.3064	0.0003	0.8314	0.1573	-0.1076	0.6103	0.0084	0.854	14.7061	-9.4276	74.1988
46	0.8906	-0.1613	1.159	0.6032	0.086	1.9067	0.0622	-0.3061	-0.1149	0.0562	-0.219	0.0307	-0.3493	0.1412	-0	0.6074	0.1078	0.037	0.6026	-0.049	0.7171	10.2331	2.405	74.465
47	1.4395	-1.0044	-0.1929	1.7535	-0.9425	1.0869	0.1222	0.1853	-0.0977	-0.2082	-0.1386	-0.0081	0.0516	0.2146	-0	0.6915	0.0574	-0.0883	0.6898	-0.1089	0.6906	20.7795	2.194	66.0616
48	0.4834	0.4906	0.8813	0.548	0.9401	1.6272	-0.127	0.0071	0.219	0.0497	-0.2052	-0.0144	-0.3084	-0.2213	-0	0.8435	0.0777	-0.025	0.6657	-0.1227	0.489	11.4758	10.7107	83.2776
49	1.8762	0.6936	0.6534	0.2287	0.1873	0.2802	-0.2469	0.2077	-0.426	1.0439	0.8062	0.9129	0.4251	-0.1585	0.0673	1.4659	0.1973	0.1457	0.689	0.168	0.7196	-5.1705	44.3846	7.1119
50	1.1492	0.1796	-0.4795	0.6676	-0.0851	1.758	0.0509	-0.2433	0.1547	0.03	-0.0145	0.3754	-0.0666	-0.0514	0	0.825	0.0095	0.0407	0.6475	0.0038	0.6549	-3.1792	14.2205	29.7256
51	1.7451	1.3314	-0.1844	1.0005	-0.2908	1.1642	0.1664	0.0002	0.1479	0.2064	-0.143	-0.2014	-0.1678	0.276	-0	0.8787	-0.0406	-0.0231	0.5445	0.0605	0.5372	4.8045	20.54	23.8748
52	2.7656	1.1192	-1.8804	1.4922	-1.8264	2.3652	0.774	-0.5027	-0.9911	-1.5266	-1.0303	-0.051	0.6068	0.0452	-0.432	1.8634	-0.0954	-0.5919	0.6416	-0.1908	0.9473	1.1166	8.4711	-12.7981
53	1.2994	-0.3219	-0.6296	1.8323	-0.6427	1.5908	-0.4206	0.377	0.049	-0.0227	0.2318	0.0018	0.1019	0.7184	-0.0141	0.6294	0.1426	0.1716	0.7708	0.0126	0.5653	28.8756	-2.5488	2.1366
54	0.5834	0.3726	-0.5784	0.8955	0.1053	0.8577	-0.11	-0.2137	-0.2583	0.5263	0.0667	-0.1416	0.3071	0.1255	-0	0.7031	-0.0172	-0.0167	0.8174	0.0726	0.7816	17.9593	1.7335	14.9717
55	1.0703	0.0202	0.299	0.353	-0.6484	1.2222	-0.247	0.1737	0.023	-0.0273	0.145	0.0211	0.1629	0.6607	-0	0.8605	0.1071	0.0708	0.9784	0.1063	0.5891	23.7679	7.7719	-2.7933
56	1.5611	2.385	0.6445	6.6649	-0.1179	0.6578	-0.0909	-1.591	1.5639	-0.5976	0.1035	0.4467	0.4785	0.5164	0.4075	1.0839	0.1648	0.2139	1.5613	-0.4045	0.7311	29.505	37.6656	-11.3012
57	1.2716	0.3745	-0.4164	1.1377	0.0238	0.4506	0.1204	0.3032	-0.4131	0.66	0.011	-0.448	-0.5533	0.0122	0.0049	1.1468	-0.4201	-0.1968	0.8624	0.1372	0.7698	35.3303	38.1792	22.6074
58	0.7433	-0.1882	-0.8901	1.7178	0.4106	1.0515	-0.107	0.0684	-0.2502	0.2202	-0.0009	-0.3117	-0.2196	0.8665	-0	0.775	-0.2383	-0.0323	1.0309	0.126	0.576	32.2805	25.7715	15.5311
59	0.6432	-0.5358	-0.4497	0.438	0.3765	0.4024	0.1353	-0.6861	0.0481	0.6109	-0.2522	-0.9163	-0.5759	-0.0379	-0.0002	1.1833	-0.1918	-0.1114	0.9143	0.248	0.8647	25.5232	45.6724	14.3552

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 29 )	A	3 - 29
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 30 through 65 )	A	30 - 65
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 66 through 127 )	A	66 - 127
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 128 through 151 )	A	128 - 151
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 152 through 182 )	A	152 - 182
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 183 through 217 )	A	183 - 217
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 1 through 27 )	C	1 - 27
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 28 through 118 )	C	28 - 118
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 119 through 156 )	C	119 - 156
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 157 through 217 )	C	157 - 217
11	X-RAY DIFFRACTION	11	chain 'E' and (resid 3 through 27 )	E	3 - 27
12	X-RAY DIFFRACTION	12	chain 'E' and (resid 28 through 50 )	E	28 - 50
13	X-RAY DIFFRACTION	13	chain 'E' and (resid 51 through 106 )	E	51 - 106
14	X-RAY DIFFRACTION	14	chain 'E' and (resid 107 through 134 )	E	107 - 134
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 135 through 144 )	E	135 - 144
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 145 through 156 )	E	145 - 156
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 157 through 192 )	E	157 - 192
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 193 through 217 )	E	193 - 217
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 3 through 29 )	B	3 - 29
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 30 through 50 )	B	30 - 50
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 51 through 65 )	B	51 - 65
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 66 through 140 )	B	66 - 140
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 141 through 182 )	B	141 - 182
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 183 through 192 )	B	183 - 192
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 193 through 217 )	B	193 - 217
26	X-RAY DIFFRACTION	26	chain 'D' and (resid -1 through 27 )	D	-1 - 27
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 28 through 106 )	D	28 - 106
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 107 through 217 )	D	107 - 217
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 3 through 27 )	F	3 - 27
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 28 through 118 )	F	28 - 118
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 119 through 173 )	F	119 - 173
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 174 through 217 )	F	174 - 217
33	X-RAY DIFFRACTION	33	chain 'G' and (resid -1 through 18 )	G	-1 - 18
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 19 through 50 )	G	19 - 50
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 51 through 65 )	G	51 - 65
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 66 through 106 )	G	66 - 106
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 107 through 127 )	G	107 - 127
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 128 through 140 )	G	128 - 140
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 141 through 182 )	G	141 - 182
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 183 through 217 )	G	183 - 217
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 3 through 27 )	H	3 - 27
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 28 through 95 )	H	28 - 95
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 96 through 217 )	H	96 - 217
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 3 through 27 )	I	3 - 27
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 28 through 50 )	I	28 - 50
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 51 through 118 )	I	51 - 118
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 119 through 182 )	I	119 - 182
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 183 through 217 )	I	183 - 217
49	X-RAY DIFFRACTION	49	chain 'J' and (resid -2 through 27 )	J	-2 - 27
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 28 through 95 )	J	28 - 95
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 96 through 217 )	J	96 - 217
52	X-RAY DIFFRACTION	52	chain 'K' and (resid 3 through 27 )	K	3 - 27
53	X-RAY DIFFRACTION	53	chain 'K' and (resid 28 through 105 )	K	28 - 105
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 106 through 165 )	K	106 - 165
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 166 through 217 )	K	166 - 217
56	X-RAY DIFFRACTION	56	chain 'L' and (resid 3 through 27 )	L	3 - 27
57	X-RAY DIFFRACTION	57	chain 'L' and (resid 28 through 95 )	L	28 - 95
58	X-RAY DIFFRACTION	58	chain 'L' and (resid 96 through 192 )	L	96 - 192
59	X-RAY DIFFRACTION	59	chain 'L' and (resid 193 through 217 )	L	193 - 217

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Yorodumi